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	hartrees
Energy at 0K	-304.697378
Energy at 298.15K	-304.704085
HF Energy	-304.697378
Nuclear repulsion energy	219.635338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3630	3440	44.14
2	A'	3251	3081	2.47
3	A'	3227	3059	0.63
4	A'	3165	2999	9.95
5	A'	3079	2918	8.92
6	A'	1823	1727	290.97
7	A'	1749	1657	15.28
8	A'	1551	1470	19.52
9	A'	1471	1394	17.88
10	A'	1420	1346	66.82
11	A'	1373	1301	4.37
12	A'	1347	1276	0.03
13	A'	1191	1129	160.19
14	A'	1120	1062	103.59
15	A'	994	942	19.70
16	A'	889	843	22.42
17	A'	629	596	56.89
18	A'	503	477	4.13
19	A'	403	382	3.53
20	A'	206	195	0.65
21	A"	3138	2974	9.10
22	A"	1548	1467	14.07
23	A"	1126	1067	1.11
24	A"	1043	989	62.80
25	A"	909	862	7.42
26	A"	714	677	56.78
27	A"	578	547	128.13
28	A"	202	192	1.14
29	A"	185	176	0.47
30	A"	97	92	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.101	-0.345	0.000
C2	0.000	0.628	0.000
C3	1.280	0.269	0.000
C4	2.430	1.231	0.000
O5	-0.660	-1.648	0.000
O6	-2.294	-0.067	0.000
H7	-0.311	1.666	0.000
H8	1.519	-0.791	0.000
H9	2.087	2.269	0.000
H10	3.061	1.071	0.882
H11	3.061	1.071	-0.882
H12	-1.431	-2.268	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4693	2.4587	3.8662	1.3757	1.2249	2.1600	2.6573	4.1224	4.4839	4.4839	1.9512
C2	1.4693		1.3295	2.5032	2.3700	2.3972	1.0829	2.0785	2.6547	3.2163	3.2163	3.2303
C3	2.4587	1.3295		1.4991	2.7274	3.5898	2.1170	1.0862	2.1571	2.1434	2.1434	3.7128
C4	3.8662	2.5032	1.4991		4.2233	4.8988	2.7745	2.2177	1.0936	1.0968	1.0968	5.2103
O5	1.3757	2.3700	2.7274	4.2233		2.2731	3.3320	2.3414	4.7845	4.6925	4.6925	0.9891
O6	1.2249	2.3972	3.5898	4.8988	2.2731		2.6338	3.8807	4.9649	5.5455	5.5455	2.3634
H7	2.1600	1.0829	2.1170	2.7745	3.3320	2.6338		3.0628	2.4722	3.5358	3.5358	4.0898
H8	2.6573	2.0785	1.0862	2.2177	2.3414	3.8807	3.0628		3.1126	2.5737	2.5737	3.2989
H9	4.1224	2.6547	2.1571	1.0936	4.7845	4.9649	2.4722	3.1126		1.7790	1.7790	5.7411
H10	4.4839	3.2163	2.1434	1.0968	4.6925	5.5455	3.5358	2.5737	1.7790		1.7645	5.6662
H11	4.4839	3.2163	2.1434	1.0968	4.6925	5.5455	3.5358	2.5737	1.7790	1.7645		5.6662
H12	1.9512	3.2303	3.7128	5.2103	0.9891	2.3634	4.0898	3.2989	5.7411	5.6662	5.6662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.847	C1	C2	H7	114.791
C1	O5	H12	110.116	C2	C1	O5	112.787
C2	C1	O6	125.449	C2	C3	C4	124.381
C2	C3	H8	118.375	C3	C2	H7	122.363
C3	C4	H9	111.654	C3	C4	H10	110.354
C3	C4	H11	110.354	C4	C3	H8	117.244
O5	C1	O6	121.764	H9	C4	H10	108.622
H9	C4	H11	108.622	H10	C4	H11	107.101

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)

using model chemistry: wB97X-D/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.656
2	C	-0.301
3	C	-0.158
4	C	-0.667
5	O	-0.597
6	O	-0.512
7	H	0.240
8	H	0.255
9	H	0.228
10	H	0.236
11	H	0.236
12	H	0.385

	x	y	z	Total
	2.355	-0.550	0.000	2.419
CHELPG
AIM
ESP

	x	y	z
x	9.975	0.599	0.000
y	0.599	6.325	0.000
z	0.000	0.000	3.069

<r²>	198.929
(<r²>)^1/2	14.104

All results from a given calculation for C4H6O2 (Crotonic Acid)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)